Please use this identifier to cite or link to this item: https://doi.org/10.1021/jp8020563
Title: Lithium calcium imide [Li2Ca(NH)2] for hydrogen storage: Structural and thermodynamic properties
Authors: Bhattacharya, S.
Wu, G. 
Ping, C. 
Feng, Y.P. 
Das, G.P.
Issue Date: 11-Sep-2008
Citation: Bhattacharya, S., Wu, G., Ping, C., Feng, Y.P., Das, G.P. (2008-09-11). Lithium calcium imide [Li2Ca(NH)2] for hydrogen storage: Structural and thermodynamic properties. Journal of Physical Chemistry B 112 (36) : 11381-11384. ScholarBank@NUS Repository. https://doi.org/10.1021/jp8020563
Abstract: In an attempt to tailor the dehydrogenation temperature of lithium imides, we have investigated the ternary imide Li2Ca(NH)2, which crystallizes in a structure (space group P3̄ml) different from that of Li2Mg(NH)2 (space group Iba2). First-principles density functional calculations yield the stable ground-state structure along with the correct hydrogen positions. Compared with the structural and thermodynamic data of the pure lithium imides, those Ca or Mg partially substituted ternary imides show decreased reaction enthalpies as well as dehydrogenation temperatures. © 2008 American Chemical Society.
Source Title: Journal of Physical Chemistry B
URI: http://scholarbank.nus.edu.sg/handle/10635/94163
ISSN: 15206106
DOI: 10.1021/jp8020563
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